| 1 |
101 |
3 |
CCNC(=O)c1ccccc1 |
O.O.N |
10:C 11:O 2.10:C 12:O 1.2:C 13:N 1 |
|
|
| 101 |
102 |
1 |
CCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 102 |
103 |
1 |
CCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 103 |
104 |
1 |
CCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 104 |
105 |
1 |
CCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 105 |
106 |
1 |
CCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 106 |
107 |
1 |
CCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 107 |
108 |
1 |
CCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 108 |
109 |
1 |
CCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 109 |
110 |
1 |
CCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 110 |
111 |
1 |
CCCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 111 |
112 |
1 |
CCCCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 112 |
113 |
1 |
CCCCCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 113 |
114 |
1 |
CCCCCCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 114 |
115 |
1 |
CCCCCCCCCCCCCCCNC(=O)c1ccccc1 |
|
|
C |
1:C 0:C 1 |
| 2 |
84 |
3 |
O=C(O)c1ccccc1 |
N |
3:C 9:N 1 |
O.O |
2:C 10:O 1.3:C 9:O 1 |
| 6 |
353 |
3 |
c1ccc(Nc2ccccc2)cc1 |
|
|
O=CO |
12:C 13:C 1 |
| 7 |
546 |
3 |
CNC(C)Cc1ccccc1 |
O |
2:C 9:O 1 |
C#C |
2:C 1:C 1 |
| 8 |
90 |
4 |
COc1cc(C)ccc1O |
C=C |
2:C 1:C 1 |
O.O |
9:C 10:O 2.9:C 11:O 1 |
| 9 |
13 |
3 |
OC1CCCC(O)C1O |
O.O.O |
0:C 11:O 1.1:C 10:O 1.5:C 6:O 1 |
|
|
| 10 |
83 |
9 |
Err:c1ccocc1 |
CO.O.O |
1:C 2:C 1.6:C 9:O 1.7:C 8:O 2 |
cccc.O |
4:C 5:C 12.3:C 2:C 12.8:C 9:O 2 |
| 11 |
13 |
2 |
Oc1cccc(O)c1 |
C |
1:C 0:C 1 |
O |
3:C 7:O 1 |
| 13 |
86 |
3 |
Oc1cccc(O)c1O |
|
|
O=CO |
1:C 9:C 1 |
| 17 |
87 |
1 |
O=C(O)C=Cc1ccccc1 |
O |
2:C 11:O 1 |
|
|
| 18 |
32 |
1 |
c1ccc2[nH]ccc2c1 |
|
|
O |
7:C 8:O 2 |
| 19 |
589 |
2 |
O=C(O)Cc1ccccc1 |
|
|
CN |
3:C 10:C 1 |
| 20 |
118 |
6 |
c1ccc2ccccc2c1 |
CC(N)=O |
9:C 10:C 1 |
O.O |
7:C 11:O 1.9:C 10:O 1 |
| 31 |
32 |
2 |
O=C1Cc2ccccc2N1 |
CC |
2:N 1:C 1 |
|
|
| 32 |
35 |
2 |
c1ccc2c(c1)CCN2 |
O |
7:C 8:O 2 |
Cl |
2:C 9:Cl 1 |
| 34 |
45 |
2 |
Cc1c[nH]c2ccccc12 |
C#N |
7:C 8:C 1 |
|
|
| 35 |
38 |
2 |
c1ccc2[nH]ccc2c1 |
Cl |
2:C 9:Cl 1 |
N |
8:C 9:N 1 |
| 36 |
37 |
2 |
COc1cccc2[nH]ccc12 |
C.O |
1:C 0:C 1.1:C 2:O 2 |
|
|
| 37 |
40 |
0 |
COc1cccc2[nH]ccc12 |
|
|
|
|
| 38 |
45 |
2 |
c1ccc2[nH]ccc2c1 |
N |
8:C 9:N 1 |
C |
1:C 0:C 1 |
| 39 |
40 |
6 |
COc1ccc2[nH]ccc2c1 |
c1ccccc1 |
6:C 3:C 1 |
|
|
| 40 |
45 |
3 |
c1ccc2[nH]ccc2c1 |
CO |
2:C 1:O 1 |
C |
1:C 0:C 1 |
| 41 |
45 |
4 |
c1ccc2[nH]ccc2c1 |
O=[NH+][O-] |
8:C 9:N 1 |
C |
1:C 0:C 1 |
| 43 |
45 |
3 |
c1ccc2[nH]ccc2c1 |
C#N |
8:C 9:C 1 |
C |
1:C 0:C 1 |
| 44 |
45 |
3 |
c1ccc2[nH]ccc2c1 |
CO |
2:C 1:O 1 |
C |
1:C 0:C 1 |
| 45 |
50 |
1 |
Cc1cccc2cc[nH]c12 |
|
|
O |
9:C 10:O 2 |
| 46 |
451 |
2 |
c1ccc2ocnc2c1 |
|
|
Cl.O |
5:C 6:Cl 1.8:C 9:O 2 |
| 47 |
661 |
3 |
c1ccc2[nH]ncc2c1 |
|
|
O=[NH+][O-] |
7:C 9:N 1 |
| 48 |
70 |
1 |
O=C(O)CCc1c[nH]c2ccccc12 |
O |
8:C 9:O 2 |
|
|
| 49 |
53 |
0 |
O=C(O)c1cccc2[nH]ccc12 |
|
|
|
|
| 50 |
52 |
1 |
O=Cc1c[nH]c2ccccc12 |
|
|
O |
9:C 11:O 1 |
| 51 |
52 |
1 |
OCc1c[nH]c2ccccc12 |
|
|
O |
9:C 10:O 2 |
| 52 |
71 |
4 |
Cc1c[nH]c2ccccc12 |
O.O |
9:C 10:O 2.9:C 11:O 1 |
CO |
7:C 8:C 1 |
| 53 |
84 |
5 |
O=C(O)c1ccccc1 |
cc[nH] |
2:C 6:N 12.3:C 4:C 12 |
O.O |
2:C 10:O 1.3:C 9:O 1 |
| 54 |
68 |
4 |
CC(=O)Oc1c[nH]c2ccccc12 |
|
|
CC(=O)O |
6:N 13:O 1 |
| 55 |
58 |
1 |
O=C(O)Cc1c[nH]c2ccccc12 |
O |
5:C 6:O 1 |
|
|
| 56 |
58 |
3 |
O=C(O)Cc1c[nH]c2ccccc12 |
C.CO |
9:C 14:O 1.1:C 0:C 1 |
|
|
| 58 |
71 |
1 |
OCCc1c[nH]c2ccccc12 |
O |
8:C 9:O 2 |
|
|
| 59 |
60 |
5 |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
c1c[nH]cn1 |
12:C 13:C 1 |
|
|
| 60 |
62 |
1 |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
|
|
O |
12:C 13:O 1 |
| 62 |
832 |
6 |
CCNCCc1c[nH]c2ccccc12 |
O.O.O=CO |
12:C 13:O 1.11:C 14:C 1.8:C 9:O 2 |
O |
1:C 2:O 2 |
| 68 |
71 |
11 |
Err:c1ccc2nccc2c1 |
CC(=O)O.CC(=O)O |
4:C 3:O 1.6:N 13:O 1 |
CCO |
6:C 7:C 1 |
| 69 |
78 |
1 |
O=C(O)Cc1c[nH]c2c(Cl)cccc12 |
Cl |
12:C 13:Cl 1 |
|
|
| 70 |
786 |
1 |
O=C(O)CCc1c[nH]c2ccccc12 |
|
|
N |
8:C 12:N 1 |
| 71 |
77 |
2 |
OCCc1c[nH]c2ccccc12 |
|
|
O.Cl |
12:C 13:Cl 1.5:C 6:O 2 |
| 72 |
73 |
2 |
O=C(O)Cc1c[nH]c2cccc(Cl)c12 |
Cl |
12:C 13:Cl 1 |
Cl |
6:C 11:Cl 1 |
| 73 |
77 |
1 |
O=C(O)Cc1c[nH]c2cc(Cl)ccc12 |
Cl |
8:C 10:Cl 1 |
|
|
| 74 |
78 |
1 |
O=C(O)Cc1c[nH]c2c(Cl)cccc12 |
Cl |
7:C 11:Cl 1 |
|
|
| 75 |
77 |
3 |
O=C(O)Cc1c[nH]c2ccccc12 |
C.Cl |
9:C 14:Cl 1.1:C 0:C 1 |
Cl |
12:C 13:Cl 1 |
| 76 |
77 |
1 |
O=C(O)Cc1c[nH]c2cc(Cl)ccc12 |
Cl |
3:C 13:Cl 1 |
|
|
| 77 |
78 |
2 |
O=C(O)Cc1c[nH]c2ccccc12 |
Cl |
12:C 13:Cl 1 |
Cl |
11:C 13:Cl 1 |
| 78 |
377 |
4 |
CCc1c[nH]c2ccccc12 |
O.O.Cl |
11:C 13:Cl 1.5:C 6:O 2.5:C 7:O 1 |
N |
8:C 9:N 1 |
| 83 |
119 |
2 |
O=c1ccc2ccccc2o1 |
|
|
C.N |
8:C 12:N 1.1:C 0:C 1 |
| 84 |
86 |
1 |
O=C(O)c1ccc(O)c(O)c1 |
|
|
O |
5:C 6:O 1 |
| 86 |
90 |
2 |
O=C(O)c1ccc(O)c(O)c1 |
O |
3:C 8:O 1 |
C |
1:O 0:C 1 |
| 87 |
1014 |
3 |
O=C(O)C=Cc1ccccc1 |
|
|
CO.O |
7:C 8:O 1.2:C 1:O 1 |
| 88 |
361 |
8 |
CC(=O)O |
cccnc |
2:C 1:C 12.2:C 3:C 12 |
CCN |
3:C 2:N 1.3:C 0:C 1 |
| 90 |
950 |
4 |
O=C(O)c1ccc(O)cc1 |
CO |
2:C 1:O 1 |
C.O |
1:C 0:C 1.5:C 10:O 1 |
| 91 |
96 |
7 |
CC=O |
CC(=O)O.O |
0:C 1:C 2.5:C 7:O 1 |
CN |
1:C 3:N 1 |
| 96 |
97 |
1 |
CNC(C)=O |
|
|
C |
1:C 0:C 1 |
| 97 |
116 |
2 |
CCNC(C)=O |
|
|
CC |
2:N 3:C 1 |
| 98 |
116 |
3 |
CC(=O)N(C)C |
C |
1:C 0:C 1 |
C.C |
1:C 0:C 1.3:C 4:C 1 |
| 99 |
410 |
0 |
NC(=O)c1ccccc1 |
|
|
|
|
| 100 |
429 |
3 |
N=Cc1ccccc1 |
C.O |
2:C 9:O 1.1:N 0:C 1 |
N |
6:C 8:N 1 |
| 116 |
229 |
8 |
CCN(C=O)CC |
C |
5:C 7:C 1 |
Cc1ccccc1 |
5:C 7:C 1 |
| 117 |
133 |
6 |
CCNc1ccccc1 |
C |
1:C 0:C 2 |
CCSC=O |
2:N 9:C 1 |
| 118 |
257 |
5 |
Oc1cccc2ccccc12 |
O |
7:C 11:O 1 |
CNC=O |
4:O 2:C 1 |
| 119 |
350 |
6 |
C:C:Cc1ccccc1 |
C.O.o.N |
1:C 0:C 1.8:C 12:N 1.6:C 5:O 12.3:C 4:O 2.3:C 5:O 12 |
C.N |
7:C 6:C 1.7:C 10:N 1.5:C 6:C 1 |
| 120 |
377 |
9 |
c1ccc2[nH]ccc2c1 |
c1ccccc1 |
6:C 3:C 1 |
CCN |
6:C 7:C 1 |
| 133 |
303 |
8 |
O=CNC1CCCCC1 |
CC.CCS |
9:C 11:S 1.2:N 1:C 1 |
CNC |
3:C 1:N 1 |
| 134 |
380 |
9 |
Cc1ccc(N)cc1 |
C.Cn1ccsc1 |
5:C 6:C 1.8:N 9:C 2 |
N.N |
6:C 7:N 2.6:C 8:N 1 |
| 135 |
172 |
6 |
CCC(O)(Cn1cncn1)c1ccc(Cl)cc1 |
C1CC1 |
1:C 2:C 1 |
CC.Cl |
2:C 1:C 1.16:C 17:Cl 1 |
| 144 |
236 |
3 |
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C |
CCC |
3:N 1:C 1 |
|
|
| 146 |
868 |
11 |
O=c1ncc2c([nH]1)CCC2 |
C1CCCCC1.O |
6:N 3:C 1.7:C 8:O 2 |
CC.Cl.Cl |
2:N 1:C 1.5:C 13:Cl 1.6:C 12:Cl 1 |
| 148 |
172 |
4 |
CCCCC(Cn1cncn1)c1ccc(Cl)cc1 |
C#N |
4:C 5:C 1 |
Cl.O |
4:C 19:O 1.16:C 17:Cl 1 |
| 169 |
177 |
11 |
CC(CCc1ccc(Cl)cc1)Cn1cncn1 |
c1ccccc1.N |
16:C 17:N 3.6:C 3:C 1 |
C.C.C.O |
1:C 0:C 1.1:C 2:C 1.1:C 3:C 1.4:C 20:O 1 |
| 172 |
201 |
2 |
CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl |
C.O |
1:C 0:C 1.4:C 19:O 1 |
|
|
| 177 |
200 |
11 |
CC(C)(C)C(O)CCc1ccc(Cl)cc1 |
Cn1cncn1 |
4:C 14:C 1 |
c1ncnn1 |
5:C 14:N 1 |
| 178 |
201 |
9 |
CC(Cn1cncn1)c1ccc(Cl)cc1Cl |
OC(F)(F)C(F)F |
10:C 11:O 1 |
CC |
2:C 1:C 1 |
| 179 |
410 |
8 |
Cc1ccccc1 |
sc1ncnn1 |
6:C 7:N 12.5:C 12:S 12 |
O.N |
6:C 7:O 2.6:C 8:N 1 |
| 200 |
201 |
10 |
Clc1ccc(CCn2cncn2)cc1 |
CC(C)(C)CO |
5:C 4:C 1 |
CCC.Cl |
3:C 2:C 1.15:C 16:Cl 1 |
| 201 |
412 |
10 |
CCC(C)c1ccc(Cl)cc1 |
C.c1ncnn1.Cl |
15:C 16:Cl 1.1:C 0:C 1.4:C 5:N 1 |
O.O.N |
8:C 9:O 2.8:C 10:O 1.11:C 12:N 1 |
| 219 |
309 |
1 |
CNC(=O)Oc1ccc(N(C)C)c(C)c1 |
|
|
C |
5:C 6:C 1 |
| 220 |
258 |
8 |
CCCN(CC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 |
CCO.O.C |
3:C 2:O 1.3:C 4:O 2.8:C 10:C 1 |
C.CC |
1:C 0:C 1.6:C 7:C 1 |
| 229 |
482 |
4 |
CCN(CC)Cc1ccccc1 |
O.C |
5:C 6:O 2.11:C 12:C 1 |
Cl.Br |
4:C 5:Cl 1.12:C 13:Br 1 |
| 236 |
950 |
10 |
O=C(O)c1ccccc1O |
CCC.CO[PH](N)=S |
3:O 1:C 1.12:O 13:P 1 |
C.O |
1:C 0:C 1.3:C 11:O 1 |
| 239 |
295 |
3 |
CON(C)C(=O)Nc1ccccc1 |
Cl.Cl |
8:C 12:Cl 1.9:C 11:Cl 1 |
Br |
8:C 11:Br 1 |
| 243 |
935 |
9 |
COc1cc(O)ccc1C(=O)c1ccccc1 |
C.C.CO.Br.CO.C |
4:C 21:O 1.1:C 0:C 1.10:C 11:C 1.12:C 18:Br 1.15:C 16:O 1.23:O 24:C 1 |
O |
6:C 16:O 1 |
| 257 |
276 |
7 |
CNC(=O)Oc1ccccc1 |
cccc |
9:C 10:C 12.14:C 13:C 12 |
C.C.C |
1:C 0:C 1.3:C 4:C 1.5:C 6:C 1 |
| 258 |
280 |
10 |
CNC(=O)Oc1cccc2c1OC(C)(C)C2 |
CCCCN(S)CCCC |
10:N 9:S 1 |
|
|
| 263 |
280 |
10 |
CNC(=O)Oc1cccc2c1OC(C)(C)C2 |
CCCCOC(=O)N(C)S |
10:N 9:S 1 |
|
|
| 268 |
276 |
7 |
CNC(=O)Oc1ccccc1 |
CC(C)O |
4:C 3:O 1 |
C.C.C |
1:C 0:C 1.3:C 4:C 1.5:C 6:C 1 |
| 276 |
307 |
3 |
CNC(=O)Oc1cc(C)cc(C)c1 |
C |
5:C 6:C 1 |
CS |
7:C 8:S 1 |
| 277 |
410 |
11 |
NC(=O)c1ccccc1 |
CCC(C)C(=O)CCl.C.Cl.Cl |
14:C 15:C 1.13:C 19:Cl 1.16:C 18:Cl 1.8:N 2:C 1 |
|
|
| 280 |
307 |
9 |
CNC(=O)Oc1ccccc1 |
CC(C)(C)O |
4:C 3:C 1.9:C 10:O 1 |
C.C.CS |
1:C 0:C 1.5:C 6:C 1.7:C 8:S 1 |
| 282 |
410 |
11 |
Cc1ccccc1 |
CC1(C)CONC1=O.Cl |
12:C 13:Cl 1.6:C 5:N 1 |
O.N |
6:C 7:O 2.6:C 8:N 1 |
| 287 |
630 |
11 |
CCOc1ccccc1 |
CC=CC(C)(C)N |
6:C 14:N 1.7:C 9:C 1 |
C.C.C.N |
1:C 0:C 1.5:C 6:C 1.10:C 11:C 1.10:C 12:N 1 |
| 289 |
303 |
4 |
CN(C)C(=O)Nc1ccccc1 |
FC(F)F |
10:C 12:C 1 |
|
|
| 295 |
303 |
4 |
CNC(=O)Nc1ccccc1 |
Br.CO |
1:N 12:O 1.8:C 11:Br 1 |
C |
1:N 2:C 1 |
| 298 |
303 |
2 |
CN(C)C(=O)Nc1ccccc1 |
C.Cl |
1:C 0:C 1.6:C 7:Cl 1 |
|
|
| 299 |
303 |
8 |
CN(C)C(=O)Nc1ccccc1 |
Oc1ccc(Cl)cc1 |
9:C 12:O 1 |
|
|
| 302 |
307 |
9 |
CNC(=O)Oc1ccccc1 |
C1COCO1 |
10:C 11:C 1 |
C.C.CS |
1:C 0:C 1.5:C 6:C 1.7:C 8:S 1 |
| 303 |
326 |
2 |
CN(C)C(=O)Nc1ccccc1 |
|
|
Cl.Cl |
9:C 13:Cl 1.10:C 12:Cl 1 |
| 304 |
318 |
10 |
CNC(=O)Nc1ccccc1 |
ccnc(c)Cl |
10:C 11:C 12.10:C 15:C 12 |
cnns |
10:C 11:C 12.10:C 14:S 12 |
| 307 |
311 |
4 |
CNC(=O)Oc1cc(C)cc(C)c1 |
CS |
7:C 8:S 1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
| 309 |
311 |
5 |
CNC(=O)Oc1cc(C)cc(C)c1 |
CNC |
7:C 8:N 1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
| 311 |
329 |
8 |
CNC(=O)Oc1ccccc1 |
CCC.C |
3:C 1:C 1.5:C 6:C 1 |
CCCC |
4:C 2:C 1 |
| 314 |
613 |
7 |
c1ccc2ncccc2c1 |
C.O=CO.Cl |
1:C 0:C 1.7:C 11:C 1.6:C 14:Cl 1 |
O.O |
7:C 8:O 1.9:C 11:O 1 |
| 318 |
326 |
9 |
NC(=O)Nc1ccccc1 |
c1csnn1 |
9:N 10:C 1 |
C.C.Cl.Cl |
1:N 0:C 1.1:N 2:C 1.9:C 13:Cl 1.10:C 12:Cl 1 |
| 323 |
343 |
10 |
c1ccc2[nH]cnc2c1 |
COC(N)=O |
5:C 4:N 1 |
c1cscn1 |
7:C 8:C 1 |
| 326 |
510 |
6 |
CNCNc1cccc(Cl)c1 |
C.O.Cl |
1:N 2:C 1.3:C 4:O 2.9:C 13:Cl 1 |
N.N.N |
10:C 11:N 2.10:C 12:N 1.7:C 8:N 2 |
| 329 |
412 |
9 |
CCC(C)c1ccccc1 |
CNC(=O)O |
9:C 10:O 1 |
O.O.N.Cl |
2:C 13:Cl 1.8:C 9:O 2.8:C 10:O 1.11:C 12:N 1 |
| 330 |
612 |
9 |
CC(C)Cc1ccc(C(C)C)cc1 |
C.C1CCNCC1 |
13:C 14:N 1.9:C 12:C 1 |
O.O |
12:C 13:O 2.12:C 14:O 1 |
| 343 |
868 |
10 |
c1ccc2[nH]cnc2c1 |
c1cscn1 |
7:C 8:C 1 |
CC.O.Cl.Cl |
2:N 1:C 1.5:C 13:Cl 1.6:C 12:Cl 1.10:C 11:O 2 |
| 348 |
645 |
0 |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
|
|
|
|
| 349 |
597 |
3 |
c1ccc2c3c([nH]c2c1)CNCC3 |
CO |
2:C 1:O 1 |
C |
1:C 0:C 1 |
| 350 |
815 |
5 |
C1C2CC3CC1CC(C2)C3 |
N |
7:C 10:N 1 |
OC(=S)S |
8:C 10:O 1 |
| 353 |
410 |
9 |
O=Cc1ccccc1 |
Nc1ccccc1.O |
7:C 6:N 1.13:C 15:O 1 |
N |
6:C 8:N 1 |
| 359 |
879 |
1 |
c1ccc(C2CN3CCSC3=N2)cc1 |
Br |
2:C 14:Br 1 |
|
|
| 361 |
410 |
10 |
CC=O |
CCN.O |
3:C 2:N 1.3:C 0:C 1.4:C 6:O 1 |
ccccc.N |
3:C 2:C 12.3:C 4:C 12.6:C 8:N 1 |
| 377 |
953 |
1 |
NCCc1c[nH]c2ccccc12 |
|
|
O |
5:C 6:O 1 |
| 378 |
613 |
8 |
Err:C1cc2ccccc2CN1 |
cccN.O.O |
2:C 3:C 12.6:C 5:C 12.13:C 14:O 2.10:C 11:O 2 |
O.O |
9:C 11:O 1.7:C 8:O 1 |
| 380 |
429 |
1 |
N=C(N)c1ccccc1 |
N |
2:C 9:N 1 |
|
|
| 381 |
953 |
8 |
c1ccc2[nH]ccc2c1 |
F.O=CO |
5:C 6:F 1.8:C 9:C 1 |
O.CCN |
5:C 6:O 1.7:C 8:C 1 |
| 385 |
412 |
8 |
CC(CN)c1ccc(Cl)cc1 |
O=[SH](=O)O.O |
6:C 14:O 1.9:C 10:S 1 |
O=CO |
7:C 8:C 1 |
| 388 |
820 |
9 |
NC1=NCCCS1 |
C |
1:C 0:C 1 |
Cc1cccc(C)c1 |
8:N 7:C 1 |
| 392 |
410 |
9 |
O=Cc1ccccc1 |
CCC(N)C(=O)O.O |
2:C 6:C 1.3:C 4:C 1.13:C 15:O 1 |
N |
6:C 8:N 1 |
| 398 |
410 |
8 |
Cc1ccccc1 |
CN.O=[SH](=O)F |
2:C 9:S 1.6:C 7:C 1 |
O.N |
6:C 7:O 2.6:C 8:N 1 |
| 408 |
861 |
10 |
c1ccc2nccnc2c1 |
[nH]c(=O)[nH]c=O |
8:C 10:N 12.7:C 14:C 12 |
O.O.Cl.Cl |
1:C 13:Cl 1.2:C 12:Cl 1.7:C 8:O 2.9:C 10:O 2 |
| 410 |
429 |
2 |
NCc1ccccc1 |
O |
6:C 7:O 2 |
N |
6:C 7:N 2 |
| 412 |
472 |
3 |
O=C(O)CCc1ccc(Cl)cc1 |
CN |
6:C 11:C 1 |
N |
7:C 11:N 1 |
| 415 |
881 |
4 |
CC(C)NC(C)Cc1ccccc1 |
O.Cl.C |
12:C 15:C 1.2:C 3:O 2.8:C 10:Cl 1 |
I |
10:C 13:I 1 |
| 427 |
429 |
11 |
NCc1ccccc1 |
C1CN1.O=[NH+][O-].O=[NH+][O-].O |
8:C 9:N 1.6:C 12:N 1.3:C 2:N 1.15:C 16:O 2 |
N |
6:C 7:N 2 |
| 429 |
1008 |
2 |
NCc1ccccc1 |
N |
6:C 7:N 2 |
C |
1:N 0:C 1 |
| 432 |
953 |
10 |
Oc1ccc2[nH]ccc2c1 |
CN1CCCCC1 |
7:C 4:C 1 |
CCN |
7:C 8:C 1 |
| 451 |
556 |
8 |
Clc1ccccc1 |
[nH]c(=O)o |
2:C 10:O 12.3:C 7:N 12 |
CCN.Cl |
2:C 1:C 1.6:C 9:Cl 1 |
| 461 |
1014 |
9 |
O=C(O)C=Cc1ccc(O)c(O)c1 |
CCc1ccccc1 |
8:O 7:C 1 |
C |
1:O 0:C 1 |
| 464 |
950 |
5 |
O=C(O)c1ccccc1 |
[Cl][Hg] |
2:C 9:Hg 1 |
C.O.O |
1:C 0:C 1.3:C 11:O 1.5:C 10:O 1 |
| 471 |
583 |
11 |
O=C1CCCN1 |
C.c1ccncc1 |
1:N 0:C 1.2:C 7:C 1 |
CC.C.O |
2:C 1:C 1.2:C 3:C 1.8:C 9:O 2 |
| 472 |
491 |
1 |
NC(Cc1ccc(Cl)cc1)C(=O)O |
|
|
C |
1:O 0:C 1 |
| 482 |
716 |
4 |
CCN(C)Cc1ccccc1 |
CCl.Br |
3:C 4:C 1.12:C 13:Br 1 |
C |
1:C 0:C 3 |
| 489 |
593 |
11 |
c1ccc2nnccc2c1 |
CC.O.O=CO.OCO |
6:C 16:O 1.9:C 10:O 2.11:C 12:C 1.2:N 1:C 1.5:C 18:O 1 |
NN |
9:C 10:N 1 |
| 491 |
631 |
3 |
COC(=O)C(N)Cc1ccccc1 |
Cl |
9:C 12:Cl 1 |
C.O |
1:C 0:C 1.6:C 9:O 1 |
| 496 |
950 |
7 |
CC1CCCCC1C(=O)O |
C.O.O=CO |
1:C 12:C 1.2:C 11:O 1.5:C 11:O 1.6:C 7:C 1 |
O.O |
3:C 11:O 1.5:C 10:O 1 |
| 501 |
879 |
11 |
C1=NC(c2ccccc2)CN1 |
c1ccccc1.O.[O-] |
6:C 7:C 1.13:C 14:O 2.16:C 18:O 1 |
CCS |
8:N 9:C 1.12:C 11:S 1 |
| 510 |
697 |
1 |
N=C(N)NC(=N)Nc1ccccc1 |
Cl |
2:C 13:Cl 1 |
|
|
| 512 |
861 |
8 |
O=c1[nH]c2ccccc2[nH]c1=O |
O=[NH+][O-].O=[NH+][O-] |
5:C 6:N 1.4:C 9:N 1 |
Cl.Cl |
1:C 13:Cl 1.2:C 12:Cl 1 |
| 519 |
953 |
4 |
NCCc1c[nH]c2ccccc12 |
NC=O |
5:C 6:C 1 |
O |
5:C 6:O 1 |
| 525 |
876 |
6 |
CC(CCc1ccccc1)NCCc1ccc(O)cc1 |
O.O |
7:C 10:O 1.18:C 20:O 1 |
NC=O.O |
12:C 23:O 1.17:C 19:C 1 |
| 526 |
1008 |
10 |
c1ccccc1 |
[I+]c1ccccc1 |
3:C 11:I 1.4:C 5:C 1 |
CNC |
3:C 2:C 1 |
| 540 |
668 |
1 |
NC(Cc1ccc(O)c(O)c1)C(=O)O |
|
|
C |
1:C 0:C 1 |
| 544 |
716 |
6 |
CCN(C)Cc1ccccc1 |
C.O.CO.O |
3:C 4:C 1.5:C 6:O 2.10:C 15:O 1.11:C 13:O 1 |
C |
1:C 0:C 3 |
| 546 |
881 |
3 |
CCNC(C)Cc1ccccc1 |
C |
1:C 0:C 3 |
C.I |
1:C 2:C 1.10:C 13:I 1 |
| 548 |
894 |
6 |
CCNCCc1ccc(O)c(O)c1 |
C.CCC |
1:C 0:C 1.3:N 4:C 1 |
C.O |
1:C 2:C 1.5:C 14:O 1 |
| 556 |
1008 |
4 |
NCc1ccccc1 |
C.Cl.Cl |
1:C 0:C 1.6:C 9:Cl 1.7:C 8:Cl 1 |
C |
1:N 0:C 1 |
| 559 |
635 |
10 |
COc1ccc2c(c1)C(C)CN2 |
CCNC.C.O.CN |
16:C 17:O 2.16:C 18:N 1.1:C 2:C 1.6:C 4:N 1.7:N 8:C 1 |
CN |
9:C 10:C 1 |
| 578 |
584 |
4 |
O=Cc1cc2c(cn1)[nH]c1ccccc12 |
CO |
2:C 1:O 1 |
CN |
2:C 1:N 1 |
| 583 |
953 |
9 |
CCC1CCNC1 |
C.O.O |
2:C 3:C 1.5:C 6:O 2.8:C 9:O 2 |
ccc(c)O.N |
9:C 10:N 1.3:C 4:C 12.2:C 1:C 12 |
| 584 |
597 |
5 |
c1ccc2c(c1)[nH]c1cnccc12 |
CNC=O |
4:C 2:C 1 |
C |
1:C 0:C 1 |
| 589 |
1008 |
5 |
NCC1CCCCC1 |
CC(=O)O |
3:C 6:C 1 |
C |
1:N 0:C 1 |
| 593 |
1008 |
9 |
c1ccccc1 |
cnncNN |
3:C 9:C 12.4:C 6:C 12 |
CNC |
3:C 2:C 1 |
| 595 |
661 |
11 |
c1ccn2nccc2c1 |
CCC.CC(C)C=O |
4:C 12:C 1.3:C 1:C 1 |
O=[NH+][O-] |
7:C 9:N 1 |
| 597 |
953 |
9 |
c1ccc2[nH]ccc2c1 |
ccncC |
3:C 4:C 12.2:C 1:C 12 |
O.CCN |
5:C 6:O 1.7:C 8:C 1 |
| 600 |
633 |
1 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
I |
14:C 15:I 1 |
|
|
| 601 |
633 |
1 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
O |
11:C 17:O 1 |
|
|
| 607 |
1008 |
5 |
NCc1ccccc1 |
I.NCN |
8:N 9:C 2.4:C 6:I 1 |
C |
1:N 0:C 1 |
| 612 |
645 |
9 |
CC(C)Cc1ccccc1 |
CCC(=O)O |
7:C 10:C 1 |
O.O.O.N |
1:C 13:N 1.6:C 9:O 1.10:C 11:O 2.10:C 12:O 1 |
| 613 |
937 |
5 |
Oc1cccc2cnccc12 |
O |
7:C 8:O 1 |
C.CO.C |
1:C 0:C 1.5:C 11:O 1.13:O 14:C 1 |
| 620 |
707 |
5 |
CCNCC(=O)Nc1ccccc1C |
CC.C |
2:N 3:C 1.10:C 11:C 1 |
C.C |
1:C 0:C 1.4:C 5:C 1 |
| 621 |
894 |
2 |
CC(C)NCC(O)c1ccc(O)c(O)c1 |
CC |
2:C 1:C 1 |
|
|
| 622 |
645 |
2 |
NC(Cc1ccc(O)cc1)C(=O)O |
I |
3:C 12:I 1 |
C |
1:C 0:C 1 |
| 630 |
1008 |
8 |
Cc1ccccc1 |
C.CC(N)CO |
5:C 6:C 1.7:C 8:O 1 |
CN |
2:C 1:N 1 |
| 631 |
645 |
1 |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
C |
12:O 13:C 1 |
|
|
| 633 |
839 |
1 |
CC(=O)NCCc1c[nH]c2ccc(O)cc12 |
C |
15:O 16:C 1 |
|
|
| 634 |
1008 |
9 |
Cc1ccccc1 |
C=CC1=NCCN1 |
6:C 7:C 1 |
CN |
2:C 1:N 1 |
| 635 |
953 |
1 |
NCCc1c[nH]c2ccc(O)cc12 |
C |
1:O 0:C 1 |
|
|
| 645 |
668 |
1 |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
|
|
O |
7:C 9:O 1 |
| 653 |
953 |
1 |
NCCc1c[nH]c2ccc(O)cc12 |
C |
1:C 0:C 1 |
|
|
| 655 |
707 |
10 |
CC(N)C(=O)NC1CCCCC1 |
C.C.CC(=O)O |
12:C 13:C 1.1:C 0:C 1.1:C 2:C 1 |
CCC.C |
3:N 2:C 1.14:C 15:C 1 |
| 661 |
1008 |
9 |
c1ccccc1 |
c[nH]n.O=[NH+][O-] |
2:C 3:C 12.6:C 5:N 12.7:C 9:N 1 |
CNC |
3:C 2:C 1 |
| 668 |
894 |
8 |
NCCc1ccc(O)c(O)c1 |
C.O=CO |
1:C 0:C 1.1:C 11:C 1 |
CCC.O |
5:C 14:O 1.3:N 1:C 1 |
| 692 |
937 |
10 |
COc1cc2ccnc(C)c2cc1OC |
COc1ccccc1OC |
6:C 5:C 1 |
|
|
| 697 |
1008 |
10 |
c1ccccc1 |
N=C(N)NC(=N)N |
3:C 6:N 1 |
CNC |
3:C 2:C 1 |
| 707 |
1008 |
11 |
Cc1ccccc1 |
CCCNC(C)C(N)=O |
9:C 8:N 1 |
CN |
2:C 1:N 1 |
| 712 |
969 |
10 |
CC(=O)c1c(O)cc(O)cc1O |
Cc1ccc(O)cc1 |
7:C 6:C 1 |
C.C |
9:O 10:C 1.11:O 12:C 1 |
| 716 |
1008 |
3 |
CNCc1ccccc1 |
C#C.C |
2:C 1:C 1.3:N 4:C 1 |
|
|
| 725 |
935 |
8 |
O=C(c1ccccc1)c1ccc(O)cc1 |
O.O=[NH+][O-].F |
10:C 16:N 1.12:C 14:O 1.3:C 19:F 1 |
CO.O |
2:C 1:O 1.6:C 16:O 1 |
| 731 |
769 |
7 |
CC(C)NCC(O)c1ccccc1 |
CS(N)(=O)=O |
9:C 12:N 1 |
C.Cl |
1:C 3:C 1.12:C 13:Cl 1 |
| 751 |
769 |
4 |
CC(C)(C)NCC(O)c1ccccc1 |
CO.O |
10:C 15:O 1.11:C 13:C 1 |
Cl |
12:C 13:Cl 1 |
| 756 |
1004 |
11 |
COc1ccccc1 |
C1CNCCN1 |
7:C 8:N 1 |
CO.CO.O |
4:C 12:O 1.6:C 10:O 1.7:C 8:O 1 |
| 760 |
769 |
3 |
CC(C)(C)NCC(O)c1ccccc1 |
O.O |
9:C 14:O 1.11:C 13:O 1 |
Cl |
12:C 13:Cl 1 |
| 769 |
894 |
4 |
CC(C)NCC(O)c1ccccc1 |
C.Cl |
1:C 3:C 1.12:C 13:Cl 1 |
O.O |
9:C 13:O 1.10:C 12:O 1 |
| 780 |
1008 |
10 |
Cc1ccccc1 |
Cc1cccc(C)n1 |
7:C 6:C 2 |
CN |
2:C 1:N 1 |
| 782 |
805 |
9 |
N#CC(=Cc1ccc(O)cc1)C(N)=S |
CC(C)C.CC(C)C |
4:C 1:C 1.15:C 18:C 1 |
O |
3:C 13:O 1 |
| 786 |
953 |
4 |
NCCc1c[nH]c2ccccc12 |
O=CO |
8:C 9:C 1 |
O |
5:C 6:O 1 |
| 792 |
1008 |
10 |
Cc1ccccc1 |
F.F.F.c1cncn1 |
6:C 7:F 1.6:C 8:F 1.6:C 9:F 1.3:C 10:N 1 |
CN |
2:C 1:N 1 |
| 793 |
911 |
10 |
c1ccc(COc2ccccc2)cc1 |
C.CCNC |
1:C 0:C 1.8:C 9:C 1 |
C.C.C.O.O |
1:C 0:C 1.5:C 6:C 1.5:C 7:C 1.10:C 11:O 2.17:C 18:O 1 |
| 805 |
1014 |
7 |
CC=Cc1ccc(O)c(O)c1 |
N.NC=S |
7:C 10:C 1.8:C 9:N 3 |
C.O.O |
1:O 0:C 1.11:C 12:O 2.11:C 13:O 1 |
| 815 |
937 |
11 |
COC1CC2CCC1C2 |
CCC.S.S |
2:C 1:C 1.6:C 7:C 1.11:C 12:S 2.11:C 13:S 1 |
CCNC.CO |
2:C 1:C 1.8:C 9:C 1.4:C 13:O 1 |
| 820 |
1008 |
10 |
Cc1ccccc1 |
C.NC1=NCCCS1 |
5:C 6:C 1.7:C 8:N 1 |
CN |
2:C 1:N 1 |
| 828 |
1004 |
10 |
COc1cccc(OC)c1OC |
Cc1cnc(N)nc1N |
4:C 5:C 1 |
O |
4:C 12:O 1 |
| 832 |
839 |
1 |
CC(=O)NCCc1c[nH]c2ccccc12 |
|
|
O |
12:C 15:O 1 |
| 835 |
950 |
10 |
O=Cc1ccc(O)cc1 |
C.O=C1CCCN1 |
8:C 10:N 1.1:O 0:C 1 |
C.O.O |
1:C 0:C 1.5:C 10:O 1.7:C 9:O 1 |
| 839 |
953 |
3 |
NCCc1c[nH]c2ccc(O)cc12 |
CC=O |
3:N 1:C 1 |
|
|
| 844 |
1008 |
7 |
c1ccccc1 |
nnnN |
3:C 8:N 12.4:C 6:N 12 |
CNC |
3:C 2:C 1 |
| 852 |
1008 |
11 |
c1ccccc1 |
C[N+]1(C)CCNCC1 |
8:C 5:N 1 |
CNC |
3:C 2:C 1 |
| 854 |
1008 |
11 |
c1ccccc1 |
CC(=N)N[SH](=O)=O.Cl |
3:C 2:N 1.6:C 13:Cl 1.8:C 9:S 1 |
CNC |
3:C 2:C 1 |
| 861 |
1008 |
11 |
c1ccccc1 |
[nH]c(=O)c([nH])=O.Cl.Cl |
1:C 13:Cl 1.2:C 12:Cl 1.4:C 11:N 12.5:C 6:N 12 |
CNC |
3:C 2:C 1 |
| 868 |
1008 |
11 |
c1ccccc1 |
CCnc([nH])=O.Cl.Cl |
3:C 2:N 12.5:C 13:Cl 1.6:C 12:Cl 1.8:C 9:N 12 |
CNC |
3:C 2:C 1 |
| 875 |
935 |
9 |
O=C(c1ccccc1)c1ccccc1 |
CCC(=O)O |
2:C 1:C 1 |
CO.O.O |
2:C 1:O 1.4:C 17:O 1.6:C 16:O 1 |
| 876 |
894 |
11 |
CC(C)NCC(O)c1ccc(O)cc1 |
Cc1ccccc1.NC=O |
2:C 3:C 1.17:C 19:C 1 |
O |
10:C 12:O 1 |
| 879 |
1008 |
11 |
c1ccccc1 |
C1CN2CCSC2=N1 |
3:C 6:C 1 |
CNC |
3:C 2:C 1 |
| 881 |
894 |
5 |
CC(C)NCCc1ccccc1 |
C.I |
4:C 5:C 1.10:C 13:I 1 |
O.O.O |
5:C 14:O 1.9:C 13:O 1.10:C 12:O 1 |
| 894 |
950 |
9 |
OCc1ccc(O)cc1 |
CNC(C)C.O |
10:C 12:O 1.5:C 4:C 1 |
C.O.O |
1:C 0:C 1.5:C 10:O 1.7:C 8:O 2 |
| 907 |
1008 |
10 |
Cc1ccccc1 |
Cc1cccc(C)n1 |
7:C 6:C 3 |
CN |
2:C 1:N 1 |
| 911 |
950 |
11 |
O=C(O)c1ccccc1O |
CC1CCCC(C)(C)C1 |
9:O 3:C 1 |
C.O |
1:C 0:C 1.3:C 11:O 1 |
| 935 |
969 |
8 |
COc1cc(O)cc(O)c1C=O |
c1ccccc1 |
8:C 10:C 1 |
C.C |
1:C 0:C 1.11:O 12:C 1 |
| 937 |
1004 |
8 |
COc1ccccc1OC |
CCNCC |
7:C 8:C 1.2:C 1:C 1 |
CO.O |
4:C 12:O 1.6:C 10:O 1 |
| 950 |
969 |
6 |
O=Cc1ccc(O)cc1O |
C.O |
1:C 0:C 1.7:C 9:O 1 |
C.C.C.O |
4:C 13:O 1.1:C 0:C 1.9:O 10:C 1.11:O 12:C 1 |
| 953 |
1008 |
10 |
c1ccccc1 |
O.[nH]ccCCN |
2:C 12:N 12.3:C 7:C 12.5:C 6:O 1 |
CNC |
3:C 2:C 1 |
| 969 |
1004 |
5 |
COc1cc(O)cc(OC)c1 |
CC=O |
3:C 1:C 1 |
CO |
7:C 8:O 1 |
| 974 |
1008 |
11 |
Cc1ccccc1 |
CC=CC(=O)O.OCO |
1:C 0:C 2.5:C 10:O 1.6:C 8:O 1 |
CN |
2:C 1:N 1 |
| 1004 |
1014 |
9 |
COc1ccccc1O |
C.CO.O |
4:C 12:O 1.6:C 10:O 1.8:O 9:C 1 |
C=CC(=O)O |
4:C 9:C 1 |
| 1008 |
1014 |
9 |
Cc1ccccc1 |
CN |
2:C 1:N 1 |
CO.O.CC(=O)O |
9:C 10:C 2.2:C 1:O 1.7:C 8:O 1 |
| 1014 |
1018 |
11 |
COc1cc(C=CC=O)ccc1O |
O |
11:C 13:O 1 |
O=C1C=CCCN1.C.CO |
17:C 21:O 1.19:O 20:C 1.7:C 9:N 1 |
| 3 |
356 |
1 |
Err:Cn1c(=O)c2ncnc2n(C)c1=O |
C |
1:N 0:C 1 |
|
|
| 12 |
89 |
8 |
CC1CNC(=O)NC1=O |
C.c1ccccc1.O |
1:C 0:C 1.2:C 3:C 1.9:C 10:O 2 |
|
|
| 89 |
356 |
6 |
O=c1cc[nH]c(=O)[nH]1 |
C |
1:C 0:C 1 |
C.C.[nH]cn |
3:C 10:N 12.2:C 12:N 12.1:N 0:C 1.6:N 7:C 1 |
| 356 |
532 |
2 |
Err:Cn1c(=O)nc2nc[nH]c2c1=O |
C |
1:N 0:C 1 |
C |
1:N 0:C 1 |
| 389 |
399 |
3 |
Err:Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O |
C=C.C |
2:C 1:C 1.20:N 21:C 1 |
|
|
| 399 |
402 |
4 |
Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O |
|
|
CC.CC |
2:C 1:C 1.9:C 10:C 1 |
| 402 |
860 |
11 |
CCCn1c(=O)c2[nH]cnc2n(CCC)c1=O |
O=S(=O)(O)c1ccccc1 |
15:C 16:C 1 |
C |
14:N 15:C 1 |
| 463 |
532 |
10 |
Err:c1ncc2ncnc2n1 |
C1CCCC1.N |
5:N 3:C 1.9:C 10:N 1 |
C.O.C.O |
1:N 0:C 1.6:C 7:O 2.8:N 9:C 1.10:C 11:O 2 |
| 532 |
865 |
3 |
Cn1c(=O)[nH]c2ncn(C)c2c1=O |
|
|
C#C.C |
12:N 13:C 1.2:C 1:C 1 |
| 533 |
605 |
8 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
C1CCCC1 |
11:C 12:C 1 |
CCC |
3:C 1:C 1 |
| 587 |
605 |
9 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
C.c1ccoc1 |
7:C 8:C 1.1:C 0:C 1 |
CCC |
3:C 1:C 1 |
| 605 |
860 |
4 |
CCCn1c(=O)n(C)c(=O)c2[nH]cnc21 |
C |
1:C 2:C 1 |
CC.C |
9:C 10:C 1.14:N 15:C 1 |
| 680 |
860 |
6 |
CCCn1c(=O)c2c(ncn2C)n(C)c1=O |
CC(C)=O |
4:C 3:C 1 |
CC |
2:C 1:C 1 |
| 849 |
865 |
11 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O |
C=Cc1cccc(Cl)c1 |
2:C 3:C 1 |
C#C |
2:C 1:C 1 |
| 860 |
865 |
4 |
CCn1c(=O)c2c(ncn2C)n(C)c1=O |
CC.C |
10:C 11:C 1.2:C 1:C 1 |
C |
1:C 0:C 3 |
| 4 |
5 |
2 |
COC(=O)CC(=O)OC |
C.C |
1:C 0:C 1.9:C 10:C 1 |
|
|
| 5 |
95 |
7 |
CCC(=O)O |
CO.O.C |
2:C 1:O 1.2:C 3:O 2.7:O 8:C 1 |
C.C.N |
1:C 0:C 1.1:C 2:C 1.3:C 7:N 1 |
| 14 |
1016 |
4 |
OCC(O)C(O)CO |
CO |
3:C 4:C 1 |
O.O |
2:C 3:O 2.6:C 7:O 2 |
| 93 |
95 |
11 |
CCCC |
CCC.CCO.C |
2:C 1:C 2.5:C 6:C 2.5:C 9:C 1 |
C.O.O.N |
1:C 2:C 1.3:C 7:N 1.4:C 5:O 2.4:C 6:O 1 |
| 94 |
1016 |
5 |
O=C(O)CC(O)C(=O)O |
CC(=O)O |
4:C 5:C 1 |
O |
0:C 9:O 1 |
| 95 |
1016 |
6 |
CCCC(=O)O |
C.N |
1:C 2:C 1.3:C 7:N 1 |
O.O.O.O |
2:C 3:O 2.2:C 4:O 1.1:C 5:O 1.0:C 9:O 1 |
| 15 |
608 |
9 |
c1ccc2c(c1)NCCCCCCC1NCCC21 |
CC=CCO.O.C |
21:C 20:C 1.22:C 11:C 1.9:N 10:C 1.6:C 20:C 1.19:N 20:C 1.17:C 18:O 2.15:C 14:O 1 |
O.Br |
8:C 9:O 2.13:C 18:Br 1 |
| 16 |
357 |
4 |
Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O |
O |
6:C 11:O 1 |
[N-]=[N+]=N |
6:C 11:N 1 |
| 357 |
522 |
6 |
Err:O=c1[nH]cccn1C1CCC(CO)O1 |
C.[N-]=[N+]=N.O |
6:C 11:N 1.1:C 0:C 1.17:C 18:O 2 |
N |
6:C 7:N 1 |
| 522 |
586 |
6 |
CC1CCC(n2cccnc2=O)O1 |
N.O |
13:C 14:O 1.6:C 7:N 1 |
O.F.O.O |
2:C 16:O 1.3:C 15:O 1.7:C 13:F 1.8:C 9:O 2 |
| 21 |
972 |
5 |
CCCCCCCCCCCCCCCC(=O)O |
CC |
2:C 1:C 1 |
O.O.O |
11:C 12:O 1.5:C 13:O 1.4:C 14:O 1 |
| 686 |
959 |
9 |
CCCCCCCCCCCCCCCC(=O)OCCC |
O.[O-].C[N+](C)(C)C |
18:C 23:C 1.20:C 21:O 2.20:C 22:O 1 |
O.O |
19:C 22:O 1.20:C 21:O 1 |
| 913 |
972 |
11 |
CCCCCCCCCCCCC(=O)O |
C1=CCCC1 |
14:C 15:C 1 |
CCCO.O.O |
4:C 14:O 1.5:C 13:O 1.8:C 9:C 1 |
| 959 |
972 |
8 |
CCCCCCCCCCCCCCCC(=O)O |
CC(O)CO |
17:O 18:C 1 |
O.O.O |
4:C 14:O 1.5:C 13:O 1.11:C 12:O 1 |
| 22 |
23 |
1 |
CC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
|
|
C |
1:C 0:C 1 |
| 23 |
24 |
3 |
CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
CC.C |
2:C 1:C 1.2:C 3:C 1 |
|
|
| 24 |
30 |
3 |
CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
|
|
C.Cl.O |
1:C 0:C 1.1:C 20:O 1.13:C 19:Cl 1 |
| 28 |
30 |
3 |
CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
CS |
2:C 1:S 1 |
O |
1:C 20:O 1 |
| 29 |
30 |
3 |
CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
O.O |
14:C 15:O 2.14:C 16:O 1 |
O |
1:C 20:O 1 |
| 25 |
26 |
2 |
CCC(=O)NC(C)(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
C.O |
6:C 7:C 1.6:C 8:O 1 |
|
|
| 26 |
27 |
0 |
CCC(=O)NC(C)(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
|
|
|
|
| 27 |
486 |
10 |
CC(Oc1ccc(Cl)cc1)C(=O)O |
CCC(N)=O.Cl.Cl |
5:C 4:N 1.13:C 19:Cl 1.16:C 17:Cl 1 |
CC.C |
2:O 1:C 1.5:C 7:C 1 |
| 450 |
486 |
5 |
CCOC(=O)COc1ccc(Cl)cc1 |
CNC |
3:C 1:N 1 |
C.C |
5:C 6:C 1.5:C 7:C 1 |
| 486 |
561 |
11 |
CCOC(=O)C(C)(C)Oc1ccccc1 |
Cl |
12:C 15:Cl 1 |
C.O=Cc1ccc(Cl)cc1 |
1:C 2:C 1.13:C 16:C 1 |
| 33 |
234 |
6 |
c1ccc2[nH]cnc2c1 |
S |
7:C 9:S 1 |
c1ccoc1 |
7:C 8:C 1 |
| 234 |
847 |
6 |
c1coc(-c2nc3ccccc3[nH]2)c1 |
|
|
CO.O.O.Cl.Cl |
1:C 19:Cl 1.2:C 18:Cl 1.9:C 16:O 1.10:C 15:O 1.11:C 12:C 1 |
| 42 |
925 |
9 |
CCNc1ncnc2[nH]cnc12 |
ccccc |
3:C 2:C 12.3:C 4:C 12 |
ccco |
2:C 1:C 12.2:C 14:O 12 |
| 57 |
925 |
9 |
CNc1ncnc2nc[nH]c12 |
C=C(C)C |
3:C 2:C 1 |
c1ccoc1 |
3:C 2:C 1 |
| 61 |
63 |
3 |
CCC(NC(=O)CC1=CN=C2[CH]C=CC=C12)C(=O)O |
CS |
2:C 1:S 1 |
O |
1:C 19:O 1 |
| 66 |
67 |
6 |
CC(NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O |
|
|
c1ccccc1 |
6:C 3:C 1 |
| 79 |
81 |
1 |
C=C1CC23CC1CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O |
O |
12:C 23:O 1 |
|
|
| 80 |
81 |
7 |
C=C1CC23CC1CCC2C1OC(=O)C(C)C1C3C(=O)O |
C=CCO |
9:C 10:C 1.13:C 12:C 1 |
CCC |
9:C 10:C 1.13:C 12:C 1 |
| 81 |
909 |
11 |
CC1C2CCCCCC2C2OC(=O)CC12 |
C.C.CCC.C.O.O |
5:C 4:C 1.1:C 0:C 2.3:C 4:C 1.17:C 18:O 2.17:C 19:O 1.9:C 10:C 1.13:C 12:C 1.13:C 14:C 1 |
C.C.C |
1:C 0:C 1.1:C 2:C 1.11:C 12:C 1 |
| 300 |
509 |
10 |
C1CCCCCCC1 |
CN(C)C(N)=O |
6:C 5:N 1 |
NCCO |
4:C 8:C 1 |
| 509 |
943 |
9 |
CC1CCCCCCC1 |
CN.O |
8:C 9:C 1.8:C 11:O 1 |
C.CC(C)C.O |
9:C 10:C 1.8:C 11:C 1.4:C 14:O 1.3:C 14:O 1.1:C 0:C 2 |
| 656 |
943 |
9 |
Cc1ccc2ccccc2c1 |
C1=NCCN1 |
10:C 11:C 1 |
C.C.C.O |
1:C 0:C 2.3:C 14:O 1.4:C 14:O 1.11:C 12:C 1.11:C 13:C 1 |
| 766 |
943 |
10 |
c1ccc2c(c1)CCCC2 |
C1=NCCN1 |
9:C 10:C 1 |
C.C.C.C.O |
1:C 0:C 2.3:C 14:O 1.4:C 5:C 1.4:C 14:O 1.11:C 12:C 1.11:C 13:C 1 |
| 909 |
943 |
7 |
CC1CCC2C(CCCC2(C)C)C1 |
C.CC(=O)O |
6:C 7:C 1.13:C 14:C 1.11:C 17:O 1 |
C.O |
1:C 0:C 2.3:C 14:O 1.4:C 14:O 1 |
| 943 |
954 |
9 |
CC1CCCC2CC(C)C2CC1 |
C.C.O |
1:C 0:C 2.3:C 14:O 1.4:C 14:O 1.11:C 13:C 1 |
CCC(=O)O.O |
2:C 1:C 1.9:C 10:O 2.14:C 15:O 1 |
| 121 |
137 |
10 |
COCCNc1ccccc1 |
C.CCO |
1:C 0:C 1.3:C 12:O 1 |
C.C.O=CCCl |
8:N 13:C 1.5:C 6:C 1.1:C 0:C 1 |
| 137 |
196 |
2 |
COCCN(C(=O)CCl)c1c(C)cccc1C |
|
|
C.C |
1:C 0:C 1.10:C 11:C 1 |
| 155 |
193 |
8 |
COC(=O)C(C)N(C(C)=O)c1c(C)cccc1C |
c1ccccc1 |
17:C 18:C 1 |
CO |
17:C 18:O 1 |
| 193 |
196 |
5 |
COCC(C)N(C(C)=O)c1c(C)cccc1C |
O.CO |
11:C 12:O 2.17:C 18:O 1 |
C.Cl |
1:C 0:C 1.17:C 18:Cl 1 |
| 194 |
196 |
10 |
Cc1cccc(C)c1N(C)C(=O)CCl |
c1cnnc1 |
9:C 10:N 1 |
C.C.COC |
1:C 0:C 1.10:C 11:C 1.10:C 12:C 1 |
| 196 |
305 |
9 |
COCC(C)N(C=O)c1c(C)cccc1C |
C.CCl |
1:C 0:C 1.15:C 17:C 1 |
O.c1ccoc1 |
11:C 12:O 2.15:C 17:C 1 |
| 122 |
124 |
4 |
CCCC[N+](CCCC)(CCCC)CCCC |
|
|
C.C.C.C |
1:C 0:C 1.9:C 10:C 1.14:C 15:C 1.19:C 20:C 1 |
| 126 |
409 |
4 |
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
O |
22:C 23:O 2 |
C.O.Cl |
15:C 27:Cl 1.16:C 26:O 1.1:C 0:C 1 |
| 409 |
435 |
2 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO |
Cl |
15:C 27:Cl 1 |
F |
15:C 27:F 1 |
| 418 |
435 |
9 |
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 |
CCCC(O)O |
5:C 4:O 1.24:C 29:O 1 |
C.O.F |
1:C 0:C 1.20:C 25:O 1.15:C 27:F 1 |
| 435 |
784 |
2 |
CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F |
C |
1:C 0:C 1 |
O |
13:C 27:O 1 |
| 784 |
975 |
9 |
CC12CCCC1C1CCC3=CC(=O)C=CC3(C)C1CC2 |
O=CCO.F.O.O.O |
23:C 24:F 1.22:C 25:O 1.13:C 27:O 1.14:C 15:C 1.14:C 26:O 1 |
O |
14:C 15:O 2 |
| 128 |
147 |
3 |
COP(N)(=O)SC |
CC=O |
3:N 1:C 1 |
|
|
| 139 |
182 |
8 |
CCSCCSP(OC)OC |
C.S.C |
1:C 0:C 1.3:P 4:S 2.6:C 7:C 1 |
CNC=O.O |
10:P 11:O 2.1:C 2:C 1 |
| 143 |
147 |
11 |
CO[PH](=O)SC |
CC.C.O=C1NCCS1.C |
14:C 15:C 1.5:P 7:N 1.2:C 1:C 1.2:C 3:C 1 |
N |
2:P 4:N 1 |
| 147 |
265 |
7 |
CO[PH](=O)SC |
N |
2:P 4:N 1 |
CNC=O.CO |
6:P 10:O 1.4:C 2:C 1 |
| 167 |
265 |
11 |
CCS[PH](=O)OC |
C.C.CCCS |
1:C 0:C 1.4:P 9:S 1.7:C 8:C 1 |
CN.O.CO |
2:C 1:N 1.2:C 3:O 2.6:P 10:O 1 |
| 182 |
265 |
10 |
CCSP(=O)(OC)OC |
CNC(=O)C(C)S |
7:C 6:S 1 |
CN.O |
2:C 1:N 1.2:C 3:O 2 |
| 189 |
190 |
2 |
CCOC(=O)CC(SP(OC)OC)C(=O)OCC |
O |
13:P 14:O 2 |
S |
13:P 14:S 2 |
| 190 |
285 |
11 |
COP(=S)(OC)SCC=O |
CCOC(C)=O.CCO |
7:C 9:O 1.6:C 5:C 1 |
CN |
2:C 1:N 1 |
| 191 |
285 |
7 |
CNC(=O)CSP(=S)(OC)OC |
CCO.O.C.C.C |
3:C 2:O 1.3:C 4:O 2.5:N 6:C 1.14:C 15:C 1.17:C 18:C 1 |
|
|
| 265 |
285 |
2 |
CNC(=O)CSP(OC)OC |
O |
6:P 7:O 2 |
S |
6:P 7:S 2 |
| 129 |
176 |
3 |
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 |
|
|
CCC |
3:C 2:C 1 |
| 176 |
185 |
11 |
CC1COC(Cn2cncn2)(c2ccccc2Cl)O1 |
CC.Cl |
2:C 1:C 1.16:C 20:Cl 1 |
Oc1ccc(Cl)cc1 |
14:C 18:O 1 |
| 130 |
131 |
2 |
COP(=S)(OC)SCn1nnc2ccccc2c1=O |
C.C |
1:C 0:C 1.6:C 7:C 1 |
|
|
| 138 |
238 |
5 |
CON=C(C=O)c1ccccc1COc1ccccc1C |
C.CN |
1:C 0:C 1.20:C 22:N 1 |
CO |
19:C 21:O 1 |
| 158 |
230 |
6 |
CCCCc1c(C)nc(NCC)nc1O |
CN(C)[SH](=O)=O |
14:O 15:S 1 |
|
|
| 206 |
230 |
10 |
CNc1nc(C)c(C)c(O)n1 |
CN(C)C=O.C |
8:O 9:C 1.14:N 16:C 1 |
CCC.C |
3:C 2:C 1.10:C 11:C 1 |
| 159 |
163 |
11 |
COP(=O)(OC)OC=CCl |
C.C.Clc1cccc(Cl)c1 |
1:C 0:C 1.6:C 7:C 1.9:C 12:C 1 |
Cl |
8:C 10:Cl 1 |
| 163 |
197 |
7 |
C=COP(=O)(OC)OC |
Cl.Cl |
8:C 9:Cl 1.8:C 10:Cl 1 |
C.COC=O |
1:C 0:C 1.2:C 3:C 1 |
| 197 |
246 |
4 |
COP(=O)(OC)OC(C)=CC=O |
CO |
3:C 5:O 1 |
CN |
3:C 5:N 1 |
| 204 |
246 |
4 |
CNC(=O)C=C(C)OP(=O)(OC)OC |
C.CC.Cl |
7:C 17:Cl 1.2:N 3:C 1.1:C 0:C 1 |
|
|
| 210 |
294 |
9 |
COC(=O)C=CO[PH](=S)OC |
CCN.C.C.C |
8:C 16:C 1.3:P 2:N 1.13:C 14:C 1.13:C 15:C 1 |
C.CO |
1:C 0:C 1.4:P 8:O 1 |
| 246 |
294 |
8 |
COP(OC)OC=CC=O |
C.CN.O |
1:C 0:C 1.3:C 5:N 1.8:P 9:O 2 |
C.S.CO |
1:C 0:C 1.10:C 12:O 1.4:P 5:S 2 |
| 162 |
207 |
10 |
COP(=S)(OC)Oc1cc(C)ncn1 |
C.C.CCC |
1:C 0:C 1.6:C 7:C 1.14:C 15:C 1 |
CCNCC |
5:C 2:N 1 |
| 164 |
181 |
1 |
CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1 |
Cl |
12:C 13:Cl 1 |
|
|
| 174 |
175 |
3 |
CC1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
C |
1:C 2:C 1 |
| 183 |
273 |
7 |
CC(C)(C)C(O)C(Oc1ccccc1)n1cncn1 |
c1ccccc1 |
15:C 18:C 1 |
Cl |
15:C 18:Cl 1 |
| 215 |
273 |
2 |
CC(C)(C)CC(Oc1ccc(Cl)cc1)n1cncn1 |
O |
4:C 5:O 2 |
O |
4:C 19:O 1 |
| 186 |
639 |
8 |
O=C(Nc1ccccc1)C1CCCCC1 |
C.Cl.Cl.O |
1:C 0:C 1.13:C 18:O 1.14:C 17:Cl 1.15:C 16:Cl 1 |
Cl.O=[NH+][O-] |
11:C 16:N 1.14:C 15:Cl 1 |
| 192 |
269 |
2 |
Cc1cc(C)nc(Nc2ccccc2)n1 |
CC |
2:C 1:C 3 |
|
|
| 269 |
283 |
4 |
Cc1ccnc(Nc2ccccc2)n1 |
C |
3:C 4:C 1 |
C1CC1 |
3:C 4:C 1 |
| 198 |
681 |
8 |
C1CCCNCC1 |
CCSC=O |
5:N 3:C 1 |
nnn |
3:C 4:N 12.7:N 6:N 12 |
| 538 |
681 |
11 |
C1CCCNCC1 |
N.Clc1cccnn1 |
2:C 7:N 1.4:N 8:C 1.6:C 7:N 1 |
nnn |
3:C 4:N 12.7:N 6:N 12 |
| 208 |
406 |
11 |
O=C1CCC(=O)N1c1ccccc1 |
C.C.C.Cl.Cl |
1:C 0:C 1.1:C 2:C 1.3:C 2:C 1.3:C 4:C 1.10:C 15:Cl 1.12:C 14:Cl 1 |
cccc.Cl.N |
3:C 2:C 12.4:C 5:C 12.12:C 16:N 1.14:C 15:Cl 1 |
| 262 |
406 |
11 |
O=C1C2=C(CCCC2)C(=O)N1c1ccccc1 |
C#CCNC(=O)CO.F |
4:C 3:N 1.9:C 10:O 1.7:C 14:F 1 |
Cl.N |
12:C 16:N 1.14:C 15:Cl 1 |
| 211 |
259 |
6 |
CC(C)OC(=O)Nc1ccccc1 |
|
|
CCO.CCO |
3:C 2:O 1.8:C 9:O 1 |
| 222 |
322 |
2 |
CNC(=O)ON=CC(C)SC |
C |
1:C 0:C 1 |
C |
1:C 2:C 1 |
| 322 |
334 |
6 |
CC=NOC(=O)NC |
C.C.CS |
1:C 0:C 1.1:C 2:C 1.1:C 10:S 1 |
CS |
1:C 8:S 1 |
| 334 |
336 |
4 |
CNC(=O)ON=C(C)SC |
|
|
O.CNC |
7:C 8:O 2.7:C 9:N 1 |
| 225 |
245 |
5 |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2)n1 |
Cl |
16:C 17:Cl 1 |
COC=O |
16:C 17:C 1 |
| 245 |
256 |
8 |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2)n1 |
COC=O |
16:C 17:C 1 |
OCCCl |
16:C 17:O 1 |
| 242 |
877 |
7 |
c1ccc(-c2cncnn2)cc1 |
C.O.N |
1:C 0:C 1.11:C 12:O 2.13:N 14:N 1 |
Cl.Cl.N.N |
12:C 13:N 1.9:C 10:N 1.4:C 6:Cl 1.3:C 7:Cl 1 |
| 248 |
284 |
2 |
COC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1 |
C |
1:C 0:C 1 |
C |
1:C 0:C 1 |
| 250 |
316 |
2 |
CCNc1nc(NC(C)C)nc(OC)n1 |
C |
8:C 10:C 1 |
C |
1:C 0:C 1 |
| 275 |
316 |
7 |
CCNc1ncnc(NCC)n1 |
Cl.CC |
5:C 6:Cl 1.10:N 13:C 1 |
C.C.CO |
1:C 0:C 1.2:C 3:C 1.12:C 14:O 1 |
| 308 |
316 |
8 |
CCCNc1ncnc(NCC)n1 |
C.CO.CS |
10:C 11:O 1.1:C 2:C 1.14:C 16:S 1 |
C.CO |
2:C 3:C 1.12:C 14:O 1 |
| 316 |
386 |
11 |
CNc1ncnc(NC)n1 |
CC.C.C.CO |
2:C 1:C 1.2:C 3:C 1.12:C 14:O 1.9:C 10:C 1 |
C.C.CNC |
1:N 2:C 1.5:C 12:N 1.9:N 11:C 1 |
| 253 |
851 |
6 |
O=C1C=CC(=O)c2ccccc21 |
N.Cl |
8:C 13:Cl 1.9:C 12:N 1 |
CO.CO |
3:C 14:O 1.2:C 1:O 1 |
| 261 |
320 |
11 |
CCNCc1cccnc1 |
FC(F)F.O.N |
14:C 15:N 3.10:C 11:O 2.5:C 6:C 1 |
N#CN.C.Cl |
1:C 2:N 2.5:N 6:C 1.11:C 12:Cl 1 |
| 310 |
320 |
9 |
CCN(C)Cc1ccc(Cl)nc1 |
C[N+](=O)[O-].CN |
11:C 12:C 2.11:C 16:N 1 |
N#CN |
1:C 2:N 2 |
| 286 |
372 |
7 |
O=CNc1nnc([SH](=O)=O)s1 |
CC.C.CN |
11:C 13:N 1.9:N 10:C 1.2:S 1:C 1 |
C.N |
1:C 0:C 1.9:S 12:N 1 |
| 292 |
342 |
5 |
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1 |
Cl |
19:C 22:Cl 1 |
CC.C.C |
16:C 17:C 1.19:C 20:C 1.2:C 1:C 1 |
| 335 |
342 |
5 |
Cc1cc(C)cc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1 |
C.CO |
23:C 24:C 1.22:C 25:O 1 |
CC |
2:C 1:C 1 |
| 315 |
947 |
2 |
CCC1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 |
C |
1:C 0:C 2 |
C |
1:C 2:C 1 |
| 333 |
737 |
10 |
Nc1nc2ccccc2s1 |
CNC=O.C |
4:N 2:C 1.4:N 5:C 1 |
OC(F)(F)F |
5:C 6:O 1 |
| 351 |
702 |
3 |
CCN(CC)CCNC(=O)c1ccc(N)cc1 |
CC=O |
16:N 17:C 1 |
|
|
| 658 |
702 |
9 |
CCN(CC)CCNC(=O)c1ccccc1 |
C.C.O.CCC(=O)O |
1:C 0:C 1.5:C 6:C 1.7:C 8:O 2.9:C 10:C 1 |
N |
13:C 16:N 1 |
| 702 |
758 |
7 |
CCN(CC)CCNC(=O)c1ccccc1 |
N |
13:C 16:N 1 |
CO.C[SH](=O)=O |
12:C 18:S 1.15:C 16:O 1 |
| 354 |
660 |
1 |
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1 |
N |
12:C 13:N 1 |
|
|
| 355 |
383 |
4 |
CCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 |
N |
18:C 19:N 1 |
CCN |
0:C 19:C 1 |
| 358 |
840 |
3 |
CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
|
|
C.C.C |
1:C 0:C 1.3:C 4:C 1.3:C 5:C 1 |
| 840 |
841 |
4 |
CCN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
C.C |
3:C 4:C 1.3:C 5:C 1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
| 363 |
376 |
9 |
CC[N+](C)(C)C |
C.CC(=O)O |
1:C 0:C 1.1:C 7:O 1 |
CC(=O)S |
4:C 3:S 1 |
| 367 |
843 |
0 |
C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 |
|
|
|
|
| 592 |
838 |
3 |
CN1C2CCC1CC(OC(=O)Cc1ccccc1)C2 |
O |
12:C 19:O 1 |
CO |
12:C 13:C 1 |
| 744 |
838 |
1 |
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 |
O |
8:C 9:O 1.7:C 9:O 1 |
|
|
| 838 |
843 |
5 |
O=C(OC1CCCCCC1)C(CO)c1ccccc1 |
CN |
2:C 1:N 1.5:C 1:N 1 |
C[N+]C |
3:C 1:N 1.6:C 1:N 1 |
| 843 |
856 |
10 |
C[N+]1(C)CCC(OC(=O)Cc2ccccc2)CC1 |
CC.CO |
3:C 4:C 1.6:C 5:C 1.13:C 14:C 1 |
c1ccccc1 |
11:C 18:C 1 |
| 368 |
460 |
1 |
Clc1cccc(Cl)c1NC1=NCCN1 |
N |
9:C 13:N 1 |
|
|
| 460 |
617 |
1 |
Clc1cccc(Cl)c1NC1=NCCN1 |
|
|
I |
9:C 13:I 1 |
| 370 |
701 |
2 |
c1ccc2nc3c(cc2c1)CCCC3 |
N |
6:C 14:N 1 |
O |
13:C 14:O 2 |
| 384 |
535 |
1 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
|
|
O |
6:C 20:O 1 |
| 535 |
541 |
2 |
CN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c1-3 |
|
|
CC |
2:C 1:C 1 |
| 541 |
869 |
1 |
CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
O |
8:C 22:O 1 |
|
|
| 695 |
701 |
9 |
Err:C1CNC2Ccc3ccccc3C2C1 |
CCC.c[nH].CSC |
5:C 19:C 1.3:N 2:C 1.14:C 17:C 12.12:C 18:N 12 |
O |
13:C 14:O 2 |
| 701 |
862 |
8 |
Err:c1ccc2c(c1)c[nH]c1ccccc12 |
O |
13:C 14:O 2 |
C.ccc.O.CO |
8:C 7:C 12.4:C 5:C 12.1:N 0:C 1.13:C 16:O 1.14:C 15:O 1 |
| 862 |
869 |
3 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
C |
16:O 17:C 1 |
CC |
2:C 1:C 1 |
| 869 |
927 |
7 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
CC |
2:C 1:C 1 |
C.CO.CO |
7:C 21:O 1.6:C 23:O 1.16:O 17:C 1 |
| 371 |
588 |
2 |
Nc1nc2c(ncn2COCCO)c(=O)[nH]1 |
|
|
CO |
1:C 2:C 1 |
| 379 |
705 |
2 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
|
|
O.O |
3:C 20:O 1.7:C 19:O 1 |
| 397 |
989 |
8 |
Oc1ccc2c(c1)CC(C1CCCCC1)OC2 |
CC(C)C.CN.O |
9:C 14:C 1.7:C 15:C 1.11:C 12:C 1.3:C 22:O 1.18:C 19:C 1 |
O |
8:C 9:O 2 |
| 437 |
705 |
1 |
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 |
|
|
O |
8:C 9:O 2 |
| 705 |
933 |
2 |
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 |
O |
7:C 19:O 1 |
O |
5:C 6:O 1 |
| 718 |
989 |
4 |
O=c1cc(-c2ccccc2)oc2ccccc12 |
CO.N |
2:C 1:O 1.18:C 19:N 1 |
O |
11:C 17:O 1 |
| 919 |
933 |
4 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
C.C |
1:O 0:C 1.19:O 20:C 1 |
O.O |
3:C 8:O 1.5:C 6:O 1 |
| 933 |
989 |
4 |
O=c1cc(-c2ccccc2)oc2cccc(O)c12 |
O.O.O.O |
4:C 7:O 1.3:C 8:O 1.5:C 6:O 1.16:C 20:O 1 |
|
|
| 958 |
977 |
4 |
COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 |
|
|
CO.CO |
16:C 20:O 1.2:C 1:O 1 |
| 977 |
979 |
2 |
COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1 |
|
|
CO |
7:C 8:O 1 |
| 978 |
979 |
2 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC |
|
|
CO |
11:C 27:O 1 |
| 979 |
1019 |
4 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC |
CO |
11:C 27:O 1 |
CO |
18:C 21:O 1 |
| 986 |
989 |
5 |
O=c1cc(-c2ccccc2)oc2ccccc12 |
CO.CO |
2:C 1:O 1.14:C 19:O 1 |
O |
11:C 17:O 1 |
| 989 |
1015 |
4 |
O=c1cc(-c2ccccc2)oc2cccc(O)c12 |
|
|
O.O.O.O |
5:C 6:O 1.3:C 7:O 1.9:C 21:O 1.15:C 19:O 1 |
| 1015 |
1019 |
11 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
O.O |
3:C 7:O 1.9:C 21:O 1 |
C.CO.CO.C.CO.C |
7:C 8:O 1.1:O 0:C 1.18:C 21:O 1.16:C 25:O 1.27:O 28:C 1.23:O 24:C 1 |
| 387 |
394 |
9 |
Nc1ncnc2c1ncn2C1OCCC1O |
COP(=O)(O)O |
1:C 0:C 1.2:C 17:O 1 |
CO.O |
1:C 0:C 1.2:C 17:O 1 |
| 394 |
479 |
1 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
|
|
Cl |
12:C 13:Cl 1 |
| 403 |
550 |
9 |
CNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O |
Cc1ccc(N)cc1 |
13:N 14:C 1 |
C |
1:C 0:C 1 |
| 454 |
550 |
5 |
NC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O |
C1CC1 |
3:N 2:C 1 |
CC |
2:N 1:C 1 |
| 479 |
504 |
5 |
Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1O |
|
|
C1CCCC1 |
5:N 3:C 1 |
| 488 |
504 |
1 |
OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O |
|
|
Cl |
10:C 11:Cl 1 |
| 502 |
504 |
10 |
CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
CCCCC |
3:C 2:C 1.3:C 4:C 1 |
CCCC.Cl |
3:C 2:C 1.3:C 4:C 1.10:C 11:Cl 1 |
| 504 |
550 |
11 |
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
C1CCCC1.Cl.O |
20:C 21:O 1.10:C 11:Cl 1.5:N 3:C 1 |
CCN.O |
3:C 2:N 1.3:C 4:O 2 |
| 393 |
903 |
4 |
CCc1ccc(OCC(O)CNC(C)C)cc1 |
O.N |
15:C 16:O 2.15:C 17:N 1 |
CO |
15:C 16:O 1 |
| 405 |
516 |
6 |
CC(C)NCC(O)COc1ccccc1 |
C=CC |
3:C 2:C 1 |
cc[nH] |
12:C 16:N 12.13:C 14:C 12 |
| 423 |
903 |
3 |
COCCc1ccc(OCC(O)CNC(C)C)cc1 |
C1CC1 |
17:C 18:C 1 |
|
|
| 516 |
690 |
0 |
CC(C)NCC(O)COc1cccc2[nH]ccc12 |
|
|
|
|
| 528 |
690 |
8 |
CC(C)NCC(O)COc1ccccc1 |
C.[nH]c([nH])=O |
1:C 3:C 1.13:C 18:N 12.14:C 15:N 12 |
cc[nH] |
12:C 16:N 12.13:C 14:C 12 |
| 690 |
717 |
7 |
CC(C)NCC(O)COc1ccccc1 |
cc[nH] |
12:C 16:N 12.13:C 14:C 12 |
cccc |
12:C 13:C 12.17:C 16:C 12 |
| 717 |
903 |
8 |
CC(C)NCC(O)COc1ccccc1 |
cccc |
12:C 13:C 12.17:C 16:C 12 |
CCOC |
11:C 14:C 1 |
| 395 |
703 |
9 |
c1ccc(C2CCCNC2)cc1 |
CC.O.O.N |
5:C 6:O 2.2:C 1:C 1.8:C 9:O 2.13:C 16:N 1 |
CCC.O |
3:N 2:C 1.13:C 15:O 1 |
| 396 |
424 |
1 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 |
N |
22:C 23:N 1 |
|
|
| 424 |
511 |
1 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 |
|
|
Cl |
20:C 23:Cl 1 |
| 511 |
806 |
10 |
CN1C2CCC1CC(OCc1ccccc1)C2 |
Clc1ccccc1 |
10:C 17:C 1 |
O.Cl.Cl |
10:C 11:O 2.14:C 19:Cl 1.16:C 18:Cl 1 |
| 400 |
842 |
2 |
COC(=O)C1=CCCN(C)C1 |
C#C |
2:C 1:C 1 |
|
|
| 422 |
555 |
0 |
CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1 |
|
|
|
|
| 430 |
857 |
11 |
O=C1NCC(Cc2ccccc2)N1 |
CCCCO.CO |
5:C 4:O 1.10:C 11:O 1 |
C.O.CS |
1:C 0:C 1.3:C 4:O 2.8:C 11:S 1 |
| 438 |
594 |
1 |
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 |
|
|
O |
14:C 25:O 1 |
| 446 |
723 |
1 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
O |
22:C 23:O 2 |
|
|
| 462 |
723 |
4 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
CC=O.O |
23:C 24:O 2.3:O 1:C 1 |
|
|
| 534 |
723 |
8 |
CC12CC=CC=C1CCC1C2CCC2(C)C1CCC2(C)O |
C.cno |
12:C 21:C 12.11:C 23:O 12.1:C 0:C 3 |
O.O.CO |
4:C 5:O 2.20:C 21:O 2.20:C 22:C 1 |
| 594 |
723 |
1 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
O |
22:C 24:O 1 |
|
|
| 723 |
1017 |
6 |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C |
O.O |
19:C 24:O 1.22:C 23:O 1 |
CC(=O)O |
19:C 23:O 1 |
| 867 |
1017 |
10 |
CC12CCCC1C1CCC3=CC(=O)CCC3(C)C1CC2 |
CC.O |
2:C 1:C 2.3:C 4:O 2 |
CC=O.CC(=O)O |
3:C 1:C 1.19:C 23:O 1 |
| 442 |
772 |
3 |
CCCNC(=O)NS(=O)(=O)c1ccccc1 |
Cl |
13:C 16:Cl 1 |
C.C |
1:C 0:C 1.14:C 15:C 1 |
| 772 |
790 |
11 |
Cc1ccc(S(=O)(=O)NC(N)=O)cc1 |
CCCC |
4:N 3:C 1 |
C1CCCNCC1 |
13:N 14:N 1 |
| 443 |
458 |
2 |
CN(C)CCC(c1ccccc1)c1ccccn1 |
Br |
9:C 12:Br 1 |
Cl |
9:C 12:Cl 1 |
| 458 |
459 |
0 |
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 |
|
|
|
|
| 459 |
853 |
8 |
CN(C)CCC(c1ccccc1)c1ccccn1 |
Cl |
9:C 12:Cl 1 |
C.C.NC=O.C.C |
1:C 0:C 1.1:C 2:C 1.22:C 23:C 1.22:C 24:C 1.6:C 19:C 1 |
| 445 |
880 |
1 |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1 |
|
|
O |
14:C 15:O 2 |
| 447 |
455 |
2 |
NC(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1ccccc1 |
C |
1:C 0:C 1 |
Cl |
15:C 19:Cl 1 |
| 449 |
699 |
5 |
CN(C)CCCN1c2ccccc2Sc2ccccc21 |
Cl |
17:C 20:Cl 1 |
CCC=O |
4:C 2:C 1 |
| 677 |
721 |
2 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 |
CO |
16:C 17:C 1 |
|
|
| 699 |
768 |
6 |
Cc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 |
CC.O |
2:C 1:C 1.2:C 3:O 2 |
F.F.F |
20:C 21:F 1.20:C 22:F 1.20:C 23:F 1 |
| 721 |
813 |
5 |
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 |
Cl |
19:C 22:Cl 1 |
FC(F)F |
19:C 22:C 1 |
| 768 |
813 |
10 |
CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 |
CNC |
3:C 1:N 1 |
CN1CCNCC1 |
5:C 4:N 1 |
| 457 |
530 |
11 |
CCOC(c1ccccc1)c1ccccc1 |
C.Cl.CN1CCCC1 |
17:C 18:C 1.1:C 0:C 1.11:C 14:Cl 1 |
CNC |
3:C 1:N 1 |
| 515 |
530 |
11 |
CC(OCCN(C)C)c1ccccc1 |
C.ccccn |
1:C 0:C 1.8:C 9:C 12.8:C 13:N 12 |
ccccc |
7:C 8:C 12.7:C 12:C 12 |
| 530 |
882 |
11 |
CCOC(c1ccccc1)c1ccccc1 |
CNC |
3:C 1:N 1 |
Cc1cnc[nH]1.F.F |
0:C 1:C 1.13:C 16:F 1.20:C 23:F 1 |
| 473 |
811 |
11 |
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccccc1 |
CO.Cl |
2:C 1:O 1.22:C 25:Cl 1 |
CO.c1ccncc1 |
16:N 17:C 1.2:C 1:O 1 |
| 654 |
811 |
1 |
COc1ccccc1N1CCN(CCN(C(=O)c2ccccc2)c2ccccn2)CC1 |
F |
28:C 31:F 1 |
|
|
| 481 |
579 |
8 |
O=C(O)c1ccccn1 |
O=CO.O |
1:C 12:O 1.3:C 4:C 1 |
CCCC |
4:C 3:C 1 |
| 579 |
896 |
9 |
O=C(O)c1ccccn1 |
CCCC |
4:C 3:C 1 |
cccc.O |
4:C 5:C 12.6:C 7:O 2.3:C 2:C 12 |
| 696 |
896 |
8 |
c1ccc2ncccc2c1 |
cccn |
2:C 1:C 12.11:C 12:N 12 |
O.O=CO |
6:C 7:O 2.9:C 10:C 1 |
| 896 |
1013 |
3 |
Err:O=C(O)c1ccc2ccccc2[nH]1 |
O |
6:C 7:O 2 |
O.O |
11:C 13:O 1.3:C 14:O 1 |
| 963 |
1013 |
8 |
Oc1ccnc2ccccc12 |
C.cco |
11:C 12:C 12.10:C 14:O 12.1:O 0:C 1 |
O=CO.O |
5:C 6:C 1.11:C 13:O 1 |
| 487 |
887 |
1 |
CN(C)CCCN1c2ccccc2CCc2ccccc21 |
Cl |
18:C 21:Cl 1 |
|
|
| 521 |
887 |
1 |
CNCCCN1c2ccccc2CCc2ccccc21 |
|
|
C |
1:N 2:C 1 |
| 773 |
887 |
1 |
CN(C)CCCN1c2ccccc2CCc2ccccc21 |
C |
1:C 0:C 1 |
|
|
| 494 |
580 |
2 |
C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
|
|
F.F |
19:C 22:F 1.26:C 29:F 1 |
| 506 |
657 |
6 |
CN1CCC23CCCCC2C1Cc1ccc(O)cc13 |
C |
18:O 19:C 1 |
C=C.O.O.O |
2:C 1:C 1.19:C 22:O 1.12:C 13:O 1.15:C 16:O 2.14:C 13:O 1 |
| 523 |
666 |
9 |
Oc1ccc2c(c1)C1CCN(CC3CC3)C(C2)C1 |
C.C |
1:C 0:C 1.10:C 11:C 1 |
CCC(=O)CO.O |
20:C 19:C 1.20:C 23:O 1.7:C 15:C 1.13:C 14:O 1 |
| 657 |
666 |
5 |
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5 |
C=C |
2:C 1:C 1 |
C1CC1 |
3:C 2:C 1 |
| 666 |
671 |
8 |
Oc1ccc2c3c1OC1CCCC4(O)C(C2)N(CC2CC2)CCC314 |
O |
16:C 17:O 2 |
[nH]c1ccccc1 |
26:C 27:N 12.6:C 4:C 12 |
| 542 |
870 |
3 |
Oc1ccc2c(c1)C(c1ccccc1)CNCC2 |
C.Cl |
1:N 0:C 1.6:C 19:Cl 1 |
O |
13:C 18:O 1 |
| 739 |
776 |
2 |
Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1 |
C.C |
1:C 0:C 1.9:N 10:C 1 |
|
|
| 765 |
870 |
3 |
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 |
C.C.C |
1:N 0:C 1.20:O 21:C 1.18:O 19:C 1 |
|
|
| 767 |
848 |
1 |
C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1 |
|
|
Cl |
11:C 12:Cl 1 |
| 776 |
870 |
1 |
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 |
Cl |
16:C 17:Cl 1 |
|
|
| 848 |
870 |
4 |
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 |
C=CC.Cl |
3:N 2:C 1.11:C 12:Cl 1 |
|
|
| 543 |
623 |
3 |
CC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O |
CCC |
3:C 2:C 1 |
|
|
| 552 |
826 |
0 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
|
|
|
|
| 796 |
809 |
2 |
CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1 |
|
|
Cl.Cl |
23:C 27:Cl 1.24:C 26:Cl 1 |
| 809 |
826 |
4 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
CCCO |
5:C 6:C 1.5:C 9:O 1 |
|
|
| 826 |
905 |
0 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
|
|
|
|
| 553 |
961 |
6 |
Err:O=C1c2ccccc2-cc2ccccc12 |
[nH]n |
5:C 13:N 12.11:C 12:N 12 |
O.O.O.O |
6:C 7:O 2.12:C 16:O 1.11:C 17:O 1.9:C 18:O 1 |
| 574 |
952 |
1 |
CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O |
|
|
C |
1:C 0:C 1 |
| 676 |
952 |
5 |
CC12CCCC1C1CCC3CC(O)CCC3(C)C1CC2 |
CC=O.O |
18:C 19:O 2.3:C 1:C 1 |
O |
13:C 14:O 2 |
| 928 |
952 |
11 |
CC12CCCC1C1CCC3CC(O)CCC3(C)C1CC2 |
CCCCC(=O)OC.O.O |
27:C 28:O 1.15:C 18:O 1.8:C 1:C 1 |
O |
13:C 14:O 2 |
| 952 |
961 |
10 |
OC1CCC2C(CCC3CCCCC32)C1 |
C.CCC=O.C |
15:C 13:C 1.15:C 16:C 1.10:C 11:C 1.1:C 0:C 1 |
O.O.O.O |
6:C 7:O 2.9:C 18:O 1.12:C 16:O 1.14:C 15:O 2 |
| 957 |
961 |
11 |
OC1CCCC2C3CCCCC3C(O)C(O)C12 |
C=CC=O.CO.C.C.O |
6:C 7:C 1.17:C 18:O 1.12:C 13:C 1.12:C 14:C 1.9:C 8:O 1.20:C 21:C 1.2:C 1:C 1 |
O.O |
14:C 15:O 2.6:C 7:O 2 |
| 562 |
801 |
2 |
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 |
O.O |
34:C 35:O 2.34:C 36:O 1 |
|
|
| 569 |
886 |
7 |
CCOC(=O)c1ncn2c1CNC(=O)c1ccccc1-2 |
C.F |
8:N 9:C 1.14:C 21:F 1 |
CCC.CO |
7:C 8:C 1.11:N 10:C 1.16:C 23:O 1 |
| 570 |
650 |
6 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1 |
C.Cl.Cl |
1:C 0:C 1.16:C 19:Cl 1.17:C 18:Cl 1 |
O=[NH+][O-] |
9:C 10:N 1 |
| 572 |
714 |
8 |
O=C1Nc2ccccc2C1=Cc1ccc(O)cc1 |
I.Br.Br |
5:C 6:I 1.11:C 17:Br 1.13:C 15:Br 1 |
C.CO.CO |
4:C 21:O 1.17:C 19:O 1.1:O 0:C 1 |
| 573 |
647 |
6 |
C[N+](C)(C)c1cccc(O)c1 |
C |
1:C 0:C 1 |
CN(C)C=O |
5:O 3:C 1 |
| 576 |
740 |
8 |
O=C1NCN(c2ccccc2)C12CCN(CCCCc1ccc(F)cc1)CC2 |
Fc1ccccc1 |
18:C 26:C 1 |
O |
18:C 19:O 2 |
| 577 |
858 |
1 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
O |
13:C 17:O 1 |
|
|
| 858 |
987 |
1 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
|
|
C |
1:O 0:C 1 |
| 893 |
929 |
8 |
Err:c1ccc(-c2cccc3cccoc23)cc1 |
O.C1COCCN1 |
14:C 15:N 1.11:C 12:O 2 |
O |
15:C 16:O 2 |
| 921 |
987 |
3 |
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 |
O.CO |
14:C 19:O 1.16:C 17:O 1 |
|
|
| 929 |
987 |
3 |
O=c1c(-c2ccccc2)coc2ccccc12 |
|
|
CO.O |
2:C 1:O 1.13:C 19:O 1 |
| 987 |
1006 |
2 |
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 |
|
|
O.O |
18:C 21:O 1.19:C 20:O 1 |
| 1006 |
1022 |
6 |
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O |
O |
18:C 21:O 1 |
C.O.O.CO |
6:C 10:O 1.1:O 0:C 1.18:C 22:O 1.17:C 23:O 1 |
| 1022 |
1023 |
11 |
COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC |
|
|
OCC1OCC(O)C(O)C1O |
25:O 26:C 1 |
| 582 |
885 |
7 |
c1ccc2c(c1)[nH]c1cc3ccncc3cc12 |
C.C |
1:C 0:C 1.8:C 9:C 1 |
C.cccc |
1:N 0:C 1.15:C 16:C 12.20:C 19:C 12 |
| 753 |
799 |
0 |
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 |
|
|
|
|
| 799 |
885 |
6 |
c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 |
COC=O.O |
17:C 18:O 1.4:C 2:C 1 |
C |
1:N 0:C 1 |
| 590 |
816 |
5 |
O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1 |
Cl |
21:C 24:Cl 1 |
FC(F)F |
4:C 6:C 1 |
| 598 |
662 |
2 |
COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 |
|
|
CO |
8:C 25:O 1 |
| 662 |
936 |
9 |
CN1CCc2cc3c(cc2C1C1OC(=O)c2ccccc21)OCO3 |
CO.CO.CO |
15:C 23:O 1.16:C 21:O 1.8:C 25:O 1 |
OCO |
15:C 23:O 1.16:C 21:O 1 |
| 603 |
818 |
3 |
CCCN(CCC)C1CCc2ccccc2C1 |
O |
13:C 17:O 1 |
F.O |
13:C 18:O 1.16:C 17:F 1 |
| 708 |
818 |
10 |
CCCN(CC)C1CCc2ccccc2C1 |
c1ccccc1.O |
5:C 6:C 1.20:C 21:O 1 |
C.F.O |
5:C 6:C 1.13:C 18:O 1.16:C 17:F 1 |
| 611 |
730 |
2 |
c1ccc2c(c1)OCC(C1=NCCN1)O2 |
|
|
CO |
2:C 1:O 1 |
| 618 |
749 |
3 |
CCN1CCCC1CNC(=O)c1c(O)cccc1OC |
I |
15:C 18:I 1 |
Cl.Cl |
15:C 19:Cl 1.13:C 20:Cl 1 |
| 727 |
750 |
0 |
CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC |
|
|
|
|
| 749 |
750 |
7 |
CCN1CCCC1CNC(=O)c1ccccc1OC |
Cl.Cl.O |
12:C 21:O 1.13:C 20:Cl 1.15:C 19:Cl 1 |
N[SH](=O)=O |
13:C 19:S 1 |
| 641 |
855 |
11 |
NC(=O)C1=C(O)CC2CC3Cc4cccc(O)c4C(=O)C3=C(O)C2(O)C1=O |
CCC.CNC |
9:C 30:N 1.3:C 1:C 1 |
C.CNC.O |
1:C 0:C 1.26:C 28:O 1.14:C 23:N 1 |
| 642 |
834 |
8 |
c1ccc2c(c1)CCc1ccccc1C2 |
C.N |
1:C 0:C 1.1:C 16:N 1.9:C 16:N 1 |
CCCN(C)C |
6:C 5:C 2 |
| 646 |
1001 |
10 |
c1ccc2c(c1)C1CCC2c2ccccc21 |
CCCNC |
5:C 4:C 1 |
O.O.O.O.O |
9:C 20:O 1.8:C 7:O 1.5:C 6:O 1.3:C 7:O 1.14:C 18:O 1.13:C 19:O 1 |
| 998 |
1001 |
1 |
Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21 |
O |
3:C 20:O 1 |
|
|
| 1001 |
1012 |
9 |
c1ccc2c(c1)CC1COc3ccccc3C21 |
O.O.O.O |
14:C 18:O 1.13:C 19:O 1.9:C 20:O 1.5:C 6:O 1 |
C.O.O.C.C |
6:C 7:O 2.8:C 9:O 2.15:C 16:C 1.15:C 17:C 1.1:C 0:C 1 |
| 674 |
866 |
11 |
CCOC(=O)C1(c2ccccc2)CCCCC1 |
C1COCCN1 |
16:C 17:N 1 |
CCNCC |
5:C 2:N 1 |
| 682 |
733 |
9 |
CCCCCCCCC=CCCCCCCCC(=O)NCC |
O |
21:C 22:O 1 |
Oc1ccccc1O |
21:C 22:C 1 |
| 688 |
698 |
11 |
Err:CCn1cccc2ccccc21 |
O.OCO.O=CO |
4:C 16:C 1.5:C 6:O 2.10:C 13:O 1.9:C 15:O 1 |
C.cn[nH] |
1:C 0:C 1.10:C 13:C 12.9:C 15:N 12 |
| 698 |
715 |
8 |
CCCN1CCCC2CC=CCC21 |
cn[nH] |
10:C 13:C 12.9:C 15:N 12 |
cnc(n)N |
10:C 13:C 12.9:C 17:N 12 |
| 693 |
837 |
2 |
OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O |
C |
1:C 0:C 1 |
N |
2:C 27:N 1 |
| 710 |
719 |
0 |
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 |
|
|
|
|
| 735 |
746 |
0 |
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O |
|
|
|
|
| 746 |
872 |
9 |
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O |
O |
7:C 9:O 1 |
Nc1ccc(O)cc1 |
7:C 9:N 1 |
| 771 |
800 |
9 |
CN(C)CCOC(=O)c1ccc(N)cc1 |
C.C.CO.Cl |
12:C 19:Cl 1.15:C 16:O 1.1:C 0:C 1.3:C 4:C 1 |
CCCC |
4:N 3:C 1 |
| 774 |
785 |
10 |
Cc1ccc(S(=O)(=O)NC(C)C(=O)CCl)cc1 |
c1ccccc1 |
12:C 13:C 1 |
CCCN |
12:C 13:C 1 |
| 825 |
829 |
1 |
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 |
|
|
C |
1:C 0:C 1 |
| 836 |
900 |
1 |
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 |
|
|
C |
1:N 0:C 1 |
| 897 |
1009 |
5 |
c1ccc2c(c1)CCC1=C2OCCC1 |
C.C.O.O |
1:C 0:C 1.1:C 2:C 1.13:C 14:O 2.15:C 16:O 2 |
O |
6:C 7:O 2 |
| 924 |
1009 |
7 |
O=c1c2ccccc2oc2ccccc12 |
CO.CO.CO.O |
2:C 1:O 1.4:C 21:O 1.11:C 19:O 1.12:C 17:O 1 |
|
|
| 910 |
1025 |
8 |
COc1cc(O)ccc1CC=Cc1ccccc1 |
C.O.O.CO.O |
4:C 23:O 1.6:C 7:O 2.13:C 17:O 1.14:C 16:O 1.1:O 0:C 1 |
CO |
5:C 17:O 1 |
| 914 |
1000 |
4 |
CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321 |
|
|
CC(=O)O |
4:C 3:O 1 |
| 920 |
1010 |
2 |
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4)C3=O |
O |
31:C 32:O 1 |
O |
31:C 32:O 2 |
| 1010 |
1020 |
2 |
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O |
|
|
C.C |
44:O 45:C 1.37:O 38:C 1 |
| 923 |
931 |
1 |
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1 |
|
|
O |
23:C 24:O 2 |
| 931 |
1011 |
3 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C |
CC=O |
27:O 28:C 1 |
|
|
| 945 |
1011 |
1 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C |
|
|
O |
23:C 24:O 2 |
| 930 |
983 |
2 |
CC(=O)OC1CC(OC(C)=O)C2(C)C(CCC3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C |
O |
27:C 33:O 1 |
O |
27:C 28:O 2 |
| 965 |
983 |
6 |
CC1(C)C(O)CC(O)C2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
|
|
CC=O.CC=O |
3:O 1:C 1.35:O 36:C 1 |
| 934 |
939 |
4 |
Cc1cc(O)c(C)c(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C |
C.C |
23:O 24:C 1.25:O 26:C 1 |
O.C |
23:O 24:C 1.5:C 6:O 2 |
| 940 |
981 |
5 |
CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C |
CC(=O)O |
4:C 3:O 1 |
O |
10:C 11:O 2 |
| 981 |
1021 |
4 |
CC1(C)C(=O)CCC2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
CC=O |
3:O 1:C 1 |
O |
27:C 31:O 1.28:C 31:O 1 |
| 941 |
985 |
2 |
CC1(C)C(=O)C2CC3C4=CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C1CC(=O)O |
O |
26:C 33:O 1 |
C |
7:O 8:C 1 |
| 960 |
988 |
9 |
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 |
CC=O.CC=O.CC=O |
16:O 17:C 1.20:O 21:C 1.3:O 1:C 1 |
|
|
| 990 |
991 |
11 |
Cc1cc(=O)c2c(O)cc(O)cc2o1 |
CC=C(C)C |
4:C 3:C 1 |
CC=C(C)C.C |
4:C 3:C 1.17:O 18:C 1 |